1-benzyl-3-[(1-oxo-3,4-dihydro-2H-isoquinolin-4-yl)methyl]urea

C18H19N3O2 — CID 110748196

IUPAC1-benzyl-3-[(1-oxo-3,4-dihydro-2H-isoquinolin-4-yl)methyl]urea
SMILESO=C(NCc1ccccc1)NCC1CNC(=O)c2ccccc21
InChIInChI=1S/C18H19N3O2/c22-17-16-9-5-4-8-15(16)14(11-19-17)12-21-18(23)20-10-13-6-2-1-3-7-13/h1-9,14H,10-12H2,(H,19,22)(H2,20,21,23)
InChIKeyGGQGZIMQHGODRO-UHFFFAOYSA-N
MW309.37 g/mol
LogP2.01
Rot. Bonds4

About 1-benzyl-3-[(1-oxo-3,4-dihydro-2H-isoquinolin-4-yl)methyl]urea

1-benzyl-3-[(1-oxo-3,4-dihydro-2H-isoquinolin-4-yl)methyl]urea (PubChem CID 110748196) has the molecular formula C18H19N3O2 and a molecular weight of 309.37 g/mol. Its IUPAC name is 1-benzyl-3-[(1-oxo-3,4-dihydro-2H-isoquinolin-4-yl)methyl]urea.

Molecular Properties

Compound Name1-benzyl-3-[(1-oxo-3,4-dihydro-2H-isoquinolin-4-yl)methyl]urea
PubChem CID110748196
Molecular FormulaC18H19N3O2
Molecular Weight309.37 g/mol
Exact Mass309.15
IUPAC Name1-benzyl-3-[(1-oxo-3,4-dihydro-2H-isoquinolin-4-yl)methyl]urea
SMILESO=C(NCc1ccccc1)NCC1CNC(=O)c2ccccc21
InChIInChI=1S/C18H19N3O2/c22-17-16-9-5-4-8-15(16)14(11-19-17)12-21-18(23)20-10-13-6-2-1-3-7-13/h1-9,14H,10-12H2,(H,19,22)(H2,20,21,23)
InChIKeyGGQGZIMQHGODRO-UHFFFAOYSA-N
XLogP2.01
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 52.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Analyze 1-benzyl-3-[(1-oxo-3,4-dihydro-2H-isoquinolin-4-yl)methyl]urea with MolForge

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Related Compounds

4-fluoro-N-[(1-oxo-3,4-dihydro-2H-isoquinolin-4-yl)methyl]benzamide
CID 110723222
ethyl N-[(1-oxo-3,4-dihydro-2H-isoquinolin-4-yl)methyl]carbamate
CID 110723255
N-[(1-oxo-3,4-dihydro-2H-isoquinolin-4-yl)methyl]thiophene-2-carboxamide
CID 110723215
2-(3-methoxyphenyl)-N-[(1-oxo-3,4-dihydro-2H-isoquinolin-4-yl)methyl]acetamide
CID 110723281
1-(azetidin-3-ylmethyl)-3-benzylurea
CID 117235420
3-(2-fluorophenyl)-N-[(1-oxo-3,4-dihydro-2H-isoquinolin-4-yl)methyl]propanamide
CID 110723272
1-benzyl-3-(3,4-dihydro-2H-chromen-4-ylmethyl)urea
CID 110746942
1-(4-fluorophenyl)-N-[(1-oxo-3,4-dihydro-2H-isoquinolin-4-yl)methyl]methanesulfonamide
CID 110723309
N-benzyl-2-[(1S)-3-oxo-1,2-dihydroisoindol-1-yl]acetamide
CID 7678919
4-butyl-3,4-dihydro-2H-isoquinolin-1-one
CID 54043553
1-[(4-chlorophenyl)methyl]-3-[[(3R)-2,3-dihydro-1-benzofuran-3-yl]methyl]urea
CID 129350678
1-benzyl-3-[[4-(1,3-dioxoisoindol-2-yl)phenyl]methyl]urea
CID 66491140

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[(1-oxo-3,4-dihydro-2H-isoquinolin-4-yl)methyl]urea?
The IUPAC name of 1-benzyl-3-[(1-oxo-3,4-dihydro-2H-isoquinolin-4-yl)methyl]urea (CID 110748196) is 1-benzyl-3-[(1-oxo-3,4-dihydro-2H-isoquinolin-4-yl)methyl]urea.
What is the SMILES notation for 1-benzyl-3-[(1-oxo-3,4-dihydro-2H-isoquinolin-4-yl)methyl]urea?
The canonical SMILES for 1-benzyl-3-[(1-oxo-3,4-dihydro-2H-isoquinolin-4-yl)methyl]urea is O=C(NCc1ccccc1)NCC1CNC(=O)c2ccccc21.
What is the InChIKey of 1-benzyl-3-[(1-oxo-3,4-dihydro-2H-isoquinolin-4-yl)methyl]urea?
The InChIKey is GGQGZIMQHGODRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O2/c22-17-16-9-5-4-8-15(16)14(11-19-17)12-21-18(23)20-10-13-6-2-1-3-7-13/h1-9,14H,10-12H2,(H,19,22)(H2,20,21,23).
What are the key properties of 1-benzyl-3-[(1-oxo-3,4-dihydro-2H-isoquinolin-4-yl)methyl]urea?
1-benzyl-3-[(1-oxo-3,4-dihydro-2H-isoquinolin-4-yl)methyl]urea has a molecular weight of 309.37 g/mol, XLogP of 2.01, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[(1-oxo-3,4-dihydro-2H-isoquinolin-4-yl)methyl]urea is sourced from PubChem (CID 110748196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).